ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-(1-piperidin-1-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-(1,3-benzodioxol-5-yl)-2-keto-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H26N3O5+ MolecularWeight: 388.43754

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC3=C(C=C2)OCO3)C[NH+]4CCCCC4

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC3=C(C=C2)OCO3)C[NH+]4CCCCC4

InChI

InChI=1S/C20H25N3O5/c1-2-26-19(24)17-14(11-23-8-4-3-5-9-23)21-20(25)22-18(17)13-6-7-15-16(10-13)28-12-27-15/h6-7,10,18H,2-5,8-9,11-12H2,1H3,(H2,21,22,25)/p+1/t18-/m0/s1